(2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one

C25H25F3N2O3S — CID 93187114

IUPAC(2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CCCC1)C(=O)N2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N2O3S/c1-33-19-9-10-21-20(14-19)24(30(11-12-34-24)22(31)17-6-2-3-7-17)23(32)29(21)15-16-5-4-8-18(13-16)25(26,27)28/h4-5,8-10,13-14,17H,2-3,6-7,11-12,15H2,1H3/t24-/m0/s1
InChIKeyUKNWHNINGZRUAH-DEOSSOPVSA-N
MW490.55 g/mol
LogP5.18
Rot. Bonds4

About (2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93187114) has the molecular formula C25H25F3N2O3S and a molecular weight of 490.55 g/mol. Its IUPAC name is (2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93187114
Molecular FormulaC25H25F3N2O3S
Molecular Weight490.55 g/mol
Exact Mass490.15
IUPAC Name(2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CCCC1)C(=O)N2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N2O3S/c1-33-19-9-10-21-20(14-19)24(30(11-12-34-24)22(31)17-6-2-3-7-17)23(32)29(21)15-16-5-4-8-18(13-16)25(26,27)28/h4-5,8-10,13-14,17H,2-3,6-7,11-12,15H2,1H3/t24-/m0/s1
InChIKeyUKNWHNINGZRUAH-DEOSSOPVSA-N
XLogP5.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93187114) is (2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is COc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CCCC1)C(=O)N2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is UKNWHNINGZRUAH-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25F3N2O3S/c1-33-19-9-10-21-20(14-19)24(30(11-12-34-24)22(31)17-6-2-3-7-17)23(32)29(21)15-16-5-4-8-18(13-16)25(26,27)28/h4-5,8-10,13-14,17H,2-3,6-7,11-12,15H2,1H3/t24-/m0/s1.
What are the key properties of (2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 490.55 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93187114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).